4-(3-chloro-2-fluorophenyl)-2-methylbut-3-yn-2-ol

• ChemBase ID: 292183
• Molecular Formular: C11H10ClFO
• Molecular Mass: 212.6479032
• Monoisotopic Mass: 212.04042084
• SMILES: CC(O)(C)C#Cc1cccc(Cl)c1F
• Canonical SMILES: CC(C#Cc1cccc(c1F)Cl)(O)C
• InChI: InChI=1S/C11H10ClFO/c1-11(2,14)7-6-8-4-3-5-9(12)10(8)13/h3-5,14H,1-2H3
• InChIKey: KUQCWTGOKZLVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-2-fluorophenyl)-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-(3-chloro-2-fluorophenyl)-2-methylbut-3-yn-2-ol
• Synonyms: 4-(3-Chloro-2-fluorophenyl)-2-methylbut-3-yn-2-ol

Database IDs

• CAS Number: 1187385-72-3
• MDL Number: MFCD12913965
• PubChem SID: 180677714
• PubChem CID: 46739813

CALCULATED PROPERTIES

• Acid pKa: 13.673768
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1236384
• LogD (pH = 7.4): 3.1236382
• Log P: 3.1236384
• Molar Refractivity: 52.584 cm^3
• Polarizability: 20.638107 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%